The CP2K project : input section COORD

Section COORD

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%COORD.

The coordinates for simple systems (like the QM ones) xyz format by default. More complex systems should be given with an external pdb file. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

_DEFAULT_KEYWORD_
H 0.7 0.3 0.3
ATOM_KIND X Y Z . MOLNAME is optional. If not provided the molecule name is internally created. All other fields after MOLNAME are simply ignored.
This optional keyword expects a string, and may repeat
UNIT
UNIT angstrom
Specify the unit of measurement for the coordinates in inputAll available CP2K units can be used.
This optional keyword expects a word. Default value: angstrom
SCALED
SCALED F
Specify if the coordinateds in input are scaled.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


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